N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 525899
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c(N(Cc3cc(n[nH]3)C(C)(C)C)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H20N6/c1-15(2,3)12-7-10(19-20-12)8-21(4)14-11-5-6-16-13(11)17-9-18-14/h5-7,9H,8H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: BZAAPRJFQBVDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.504431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6073254
• LogD (pH = 7.4): 2.9087412
• Log P: 3.0980258
• 摩尔折射率: 84.9749 cm^3
• 极化性: 31.586142 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.65
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4